Predict

The stand-alone package Predict allows a multitude of multicomponent mixture calculations using the thermodynamic models Predictive Soave-Redlich-Kwong (PSRK) and Volume-Translated-Peng-Robinson (VTPR) equations of state and the group contribution methods UNIFAC, Mod. UNIFAC(Do), NIST-mod. UNIFAC and Mod. UNIFAC (Ly). Calculations with EOS mixing rules are also possible. The supported calculations are:


1. Vapor-liquid equilibria (VLE)
     a. 2/3 Flash
     b. VLE
     c. Henry
     d. Phase Envelope


2. Solubility
     a. Solubility in supercritical fluids (SCF)
     b. Solid-Liquid Equilibrium (SLE)
     c. Liquid-Liquid Equilibrium (LLE)


3. Activity
    a. Activity coefficients (ACT)
    b. Activity coefficients at infinite dilution
    c. Activity coefficient of given components
        with a list of solvents at infinite dilution

4. Excess Properties
    a. Excess enthalpy (HE)
    b. Excess volume (VE)
    c. Excess heat capacity (CPE)


Results are displayed in tables and diagrams and can be copied to the Windows clipboard, saved to file or printed.

The main dialog of the software is shown below:

 

The following figures show an example output for a two phase TP-flash calculation in a 6 component mixture:
 
 
The diagram below shows the phase envelope for the mixture chloroform - ethanol - carbon dioxide:
 

 

Scientific Papers

2015

Group Contribution Methods for Phase Equilibrium Calculations

 Gmehling J., Constantinescu D., Schmid B. Journal Annu Rev Chem Biomol Eng. 6, 267-92 (2015).
2014   

Extension of the VTPR Group Contribution Equation of State: Group Interaction Parameters for Additional 192 Group Combinations and Typical Results

 Schmid B., Schedemann A., Gmehling J. Journal    Ind. Eng. Chem. Res. 53 (2014) 3393-3405.
2012   

Revised Parameters and Typical Results of the VTPR Group Contribution Equation of State

 Schmid B., Gmehling J. Journal Fluid Phase Equilib. 317,  110-126 (2012)
2011    The universal group contribution equation of state VTPR present status and potential for process development    Schmid B., Gmehling J.    Journal    Fluid Phase Equilib., 302, 1-2, 213 219 (2011)
2010    The systematic improvement of the van der Waals equation of state    Schmid B., Gmehling J.    Journal    J.Supercrit.Fluids, 55, 2, 438 447 (2010)
2009    Present Status and Potential of Group Contribution Methods for Process Development    Gmehling J.    Journal    J.Chem.Thermodyn., 41, 7, 731 747 (2009)
2006    Prediction of Phase Equilibria with Strong Electrolytes with the Help of the Volume Translated Peng-Robinson Group Contribution Equation of State (VTPR)    Collinet E., Gmehling J.    Journal    Fluid Phase Equilib., 246, 1-2, 111-118 (2006)
2006    Prediction of Liquid Heat Capacities by the Group Contribution Equation of State VTPR    Diedrichs A., Rarey J., Gmehling J.    Journal    Fluid Phase Equilib., 248, 1, 56 69 (2006)
2005    Application of PSRK for Process Design    Horstmann S., Fischer K., Gmehling J.    Journal    Chem.Eng.Commun., 192, 5, 336 350 (2005)
2005    PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and a-Function Parameters for 1000 Components    Horstmann S., Jabloniec A., Krafczyk J., Fischer K., Gmehling J.    Journal    Fluid Phase Equilib., 227, 2, 157 164 (2005)
2004    A Modified Mixing Rule for PSRK Model and Application for the Prediction of Vapor-Liquid Equilibria of Polymer Solutions    Li M., Wang L., Gmehling J.    Journal    Chin.J.Chem.Eng., 12, 3, 454 457 (2004)
2004    Group Contribution Methods - Ideal Tools for the Development of Chemical Processes    Gmehling J., Ahlers J.    conference paper    Conference, 38, 11, 1 14 (2004)
2004    Application of the PSRK Model for Systems Containing Strong Electrolytes    Kiepe J., Horstmann S., Fischer K., Gmehling J.    Journal    Ind.Eng.Chem.Res., 43, 20, 6607 6615 (2004)
2004    Development of a Universal Group Contribution Equation of State. 5. Prediction of the Solubility of High-Boiling Compounds in Supercritical Gases with the Group Contribution Equation of State Volume-Translated Peng-Robinson    Ahlers J., Yamaguchi T., Gmehling J.    Journal    Ind.Eng.Chem.Res., 43, 20, 6569 6576 (2004)
2003    Potential of group contribution methods for the prediction of phase equilibria and excess properties of complex mixtures    Gmehling J.    Journal    Pure Appl.Chem., 75, 7, 875 888 (2003)
2003    Developement of a Universal Group Contribution Equations of State. 4. Prediction of Vapor-Liquid Equilibria of Polymer Solutions with the Volume Translated Group Contribution Equation of State    Wang L.-S., Ahlers J., Gmehling J.    Journal    Ind.Eng.Chem.Res., 42, 24, 6205 6211 (2003)
2002    Modification of PSRK mixing rules and results for vapor-liquid equilibria, enthalpy of mixing and activity coefficients at infinite dilution    Chen J., Fischer K., Gmehling J.    Journal    Fluid Phase Equilib., 200, 6, 411 429 (2002)
2002    Development of a Universal Group Contribution Equation of State. III. Prediction of Vapor-Liquid Equilibria, Excess Enthalpies, and Activity Coefficients at Inifinite Dilution with the VTPR Model    Ahlers J., Gmehling J.    Journal    Ind.Eng.Chem.Res., 41, 23, 5890 5899 (2002)
2002    Development of a Universal Group Contribution Equation of State. 2. Prediction of Vapor-Liquid Equilibria for Asymmetric Systems    Ahlers J., Gmehling J.    Journal    Ind.Eng.Chem.Res., 41, 14, 3489 3498 (2002)
2002    Experimental Determination and Prediction of Gas Solubility Data for CO2 + H2O Mixtures Containing NaCl or KCl at Temperatures between 313 and 393 K and Pressures up to 10 MPa    Kiepe J., Horstmann S., Fischer K., Gmehling J.    Journal    Ind.Eng.Chem.Res., 41, 17, 4393 4398 (2002)
2002    Rebuttal to the Comments of Ilya Polishuk, Jaime Wisniak, and Hugo Segura on 'Development of a Universal Group Contribution Equation of State. 2. Prediction of Vapor-Liquid Equilibria for Asymmetric Systems' by Jens Ahlers und Juergen Gmehling    Ahlers J., Gmehling J.    Journal    Ind.Eng.Chem.Res., 41, 25, 6635 6635 (2002)
2001    Development of an universal group contribution equation of state. I. Prediction of liquid densities for pure compounds with a volume translated Peng-Robinson equation of state    Ahlers J., Gmehling J.    Journal    Fluid Phase Equilib., 191, 10, 177 188 (2001)
2001    Prediction of Gas Solubilities in Aqueous Electrolyte Systems Using the Predictive Soave-Redlich-Kwong Model    Li J., Topphoff M., Fischer K., Gmehling J.    Journal    Ind.Eng.Chem.Res., 40, 16, 3703 3710 (2001)
2000    PSRK group contribution equation of state: revision and extension III    Horstmann S., Fischer K., Gmehling J.    Journal    Fluid Phase Equilib., 167, 7, 173 186 (2000)
2000    Experimental Determination of the Critical Line for (Carbon Dioxide + Ethane) and Calculation of Various Thermodynamic Properties for (Carbon Dioxide + n-Alkane) using the PSRK Model    Horstmann S., Fischer K., Gmehling J., Kolar P.    Journal    J.Chem.Thermodyn., 32, 7, 451 464 (2000)
1999    Group contribution methods - ideal tools for the synthesis and design of separation processes    Gmehling J.    Journal    Pure Appl.Chem., 71, 6, 939 949 (1999)
1998    Synthesis of Distillation Processes Using Thermodynamic Models and the Dortmund Data Bank    Gmehling J., Moellmann C.    Journal    Ind.Eng.Chem.Res., 37, 8, 3112 3123 (1998)
1998    The Performance of EOS Models in the Predictions of Vapor-Liquid Equilibria in Asymmetric Natural Gas Mixtures    Lisheng W., Gardeler H., Gmehling J.    Journal    Chin.J.Chem.Eng., 6, 3, 213 221 (1998)
1998    Prediction of Vapor-Liquid Equilibria for Asymmetric Systems at Low and High Pressures with the Psrk Model    Li J., Fischer K., Gmehling J.    Journal    Fluid Phase Equilib., 143, 1, 71 82 (1998)
1997    Group Contribution Methods and Dortmund Data Bank - Ideal Tools for the Synthesis and Design of Chemical Processes    Gmehling J., Moellmann C.    conference paper    International Symposium, 142, 21, 161 173 (1997)
1997    Further development of the PSRK model for the prediction of gas solubilities and vapor-liquid-equilibria at low and high pressures    Gmehling J., Li J., Fischer K.    Journal    Fluid Phase Equilib., 141, 5, 113 127 (1997)
1996    Further Development, Status and Results of the PSRK Method for the Prediction of Vapor-Liquid Equilibria and Gas Solubilities    Fischer K., Gmehling J.    Journal    Fluid Phase Equilib., 121, 1, 185 206 (1996)
1995    Further Development, Status and Results of the PSRK Method for the Prediction of Vapor-Liquid Equilibria and Gas Solubilities    Fischer K., Gmehling J.    Journal    Fluid Phase Equilib., 112, 2, 1 22 (1995)
1995    From UNIFAC to Modified UNIFAC to PSRK with the Help of DDB    Gmehling J.    Journal    Fluid Phase Equilib., 107, 1, 1 29 (1995)
1993    Status and Results of Group Contribution Methods    Gmehling J., Fischer K., Li J., Schiller M.    Journal    Pure Appl.Chem., 65, 5, 919 926 (1993)
1991    Development of Thermodynamic Models with a View to the Synthesis and Design of Separation Processes    Gmehling J.    conference paper    Conference, 5, 1, 1 14 (1991)
1991    PSRK: A Group-Contribution Equation of State based on UNIFAC    Holderbaum T., Gmehling J.    Journal    Fluid Phase Equilib., 70, 1, 251 265 (1991)
1991    PSRK: Eine Zustandsgleichung zur Vorhersage von Dampf/Fluessig- Gleichgewichten bei mittleren und hohen Druecken.    Holderbaum T., Gmehling J.    Journal    Chem.Ing.Tech., 63, 1, 57 59 (1991)
1988    Binary & Multicomponent Vapor-Liquid Equilibrium Calculation with Cubic Equations of State using Classical and gE Mixing Rules    Gmehling J., Molnar-Jobbagy M.    Reports    Report, 258, 2, 1 117 (1988)